N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide

C21H17Cl2F3N8O3 — CID 129098517

About N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 129098517) has the molecular formula C21H17Cl2F3N8O3 and a molecular weight of 557.32 g/mol. Its IUPAC name is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 129098517
• Molecular Formula: C21H17Cl2F3N8O3
• Molecular Weight: 557.32 g/mol
• Exact Mass: 556.08
• IUPAC Name: N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide
• SMILES: Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnn(CC(F)(F)F)c5=O)cc4Cl)C3)ncc(Cl)c12
• InChI: InChI=1S/C21H17Cl2F3N8O3/c22-13-5-11(33-9-29-34(20(33)36)8-21(24,25)26)1-2-12(13)19(35)30-10-3-4-32(7-10)18-16-15(14(23)6-28-18)17(27)31-37-16/h1-2,5-6,9-10H,3-4,7-8H2,(H2,27,31)(H,30,35)
• InChIKey: ONEGGEQTZJFVSJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.32
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide (CID 129098517) is N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide is Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnn(CC(F)(F)F)c5=O)cc4Cl)C3)ncc(Cl)c12.

What is the InChIKey of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide?

The InChIKey is ONEGGEQTZJFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N8O3/c22-13-5-11(33-9-29-34(20(33)36)8-21(24,25)26)1-2-12(13)19(35)30-10-3-4-32(7-10)18-16-15(14(23)6-28-18)17(27)31-37-16/h1-2,5-6,9-10H,3-4,7-8H2,(H2,27,31)(H,30,35).

What are the key properties of N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide?

N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 557.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 129098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).